[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate

C22H33F4N5O3 — CID 166771457

About [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate

[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 166771457) has the molecular formula C22H33F4N5O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 166771457
• Molecular Formula: C22H33F4N5O3
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.25
• IUPAC Name: [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: CCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CCNCC2OC(=O)C(F)(F)F)c1F
• InChI: InChI=1S/C22H33F4N5O3/c1-4-31(11-14-5-7-21(2,3)33-12-14)19-17(23)18(29-13-30-19)28-9-15-6-8-27-10-16(15)34-20(32)22(24,25)26/h13-16,27H,4-12H2,1-3H3,(H,28,29,30)/t14-,15?,16?/m0/s1
• InChIKey: RZNZWWSESSIOSW-FHERZECASA-N
• XLogP: 3.14
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate (CID 166771457) is [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate is CCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CCNCC2OC(=O)C(F)(F)F)c1F.

What is the InChIKey of [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is RZNZWWSESSIOSW-FHERZECASA-N. The full InChI is InChI=1S/C22H33F4N5O3/c1-4-31(11-14-5-7-21(2,3)33-12-14)19-17(23)18(29-13-30-19)28-9-15-6-8-27-10-16(15)34-20(32)22(24,25)26/h13-16,27H,4-12H2,1-3H3,(H,28,29,30)/t14-,15?,16?/m0/s1.

What are the key properties of [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate?

[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 491.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166771457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).